Sr3CeTh2N6
Alexandria ALEXAlex-ID: agm025152829 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
SrCeN2 SrThN2
2025-03-05 07:49:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025152829).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm025152829
data_agm025152829
_cell_length_a 8.31130
_cell_length_b 8.31130
_cell_length_c 7.43098
_cell_angle_alpha 76.92542
_cell_angle_beta 103.07458
_cell_angle_gamma 154.20986
_cell_volume 217.23427
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1 Sr 0.50000 0.50000 0.50000 1.00000
Sr2 Sr 0.83550 0.16450 0.16577 1.00000
Sr3 Sr 0.16450 0.83550 0.83423 1.00000
Ce1 Ce 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.83410 0.16590 0.66884 1.00000
Th2 Th 0.16590 0.83410 0.33116 1.00000
N1 N 0.34461 0.65539 0.89678 1.00000
N2 N 0.67479 0.32521 0.56049 1.00000
N3 N 0.65539 0.34461 0.10322 1.00000
N4 N 0.00858 0.99142 0.22334 1.00000
N5 N 0.99142 0.00858 0.77666 1.00000
N6 N 0.32521 0.67479 0.43951 1.00000
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